Dataset of organic sample near infrared spectra acquired on different spectrometers

Céline Chauvergne; Laurent Bonnal; Denis Bastianelli; Hélène Carrère; Yves Griveau; Marie-Pierre Jacquemot; Matthieu Reymond; Valérie Méchin; Virginie Rossard; Éric Latrille

doi:10.1016/j.dib.2020.106264

Dataset of organic sample near infrared spectra acquired on different spectrometers

Data Brief. 2020 Sep 2:32:106264. doi: 10.1016/j.dib.2020.106264. eCollection 2020 Oct.

Authors

Affiliations

¹ INRAE, Montpellier University, LBE 102 Avenue des Étangs, 11100 Narbonne, France.
² CIRAD, UMR SELMET, F-34398 Montpellier, France.
³ Institut Agro, SELMET, University of Montpellier, CIRAD, INRAE, Montpellier, France.
⁴ Institut Jean-Pierre Bourgin, INRAE, AgroParisTech, Université Paris-Saclay, 78000 Versailles, France.

Abstract

This dataset presents 127 raw near infrared spectra of different organic samples acquired on three different spectrometers in three different labs. An example of data processing is shown to create six spectra transfer models between the three spectrometers (two by two). In order to build and validate these transfer models, the dataset was split into two sets of spectra: a first set was used to compute six spectra transfer models thanks to the Piecewise Direct standardisation function (PDS). A second set of spectra, independent of the first one was used to validate transfer models. Spectrum treatments and models were created on ChemFlow (https://vm-chemflow-francegrille.eu/), a free online chemometric software that includes all the necessary functions.

Keywords: Chemometrics; Near infrared spectroscopy; Organic samples; Spectrum transfer model.